Compound Detail

CHEMBL4845946

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C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4845946
Phase	Preclinical
Structure Type	MOL
InChI Key	BVUBLIHUYSRSFE-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.4

MW (Da)

3.36

ALogP

HBA

HBD

101.4

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	9.3	9.3	0.5	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.82	7.82	15.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.84	6.84	145.0	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	6.82	6.82	152.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	IC50	=	0.5	nM	9.3	Inhibition of recombinant human full length His-tagged p110delta/p85alpha expres...	34332211
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	15.3	nM	7.82	Inhibition of recombinant human full length His-tagged p110gamma expressed in ba...	34332211
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	145.0	nM	6.84	Inhibition of recombinant human full length His-tagged p110beta expressed in bac...	34332211
PI3-kinase p110-alpha/p85-alpha	IC50	=	152.0	nM	6.82	Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a...	34332211

PubMed	DOI	Target Context	# Activities
34332211	10.1016/j.bmc.2021.116312	SU-DHL-5	1
34332211	10.1016/j.bmc.2021.116312	MOLT-4	1
34332211	10.1016/j.bmc.2021.116312	PI3-kinase p110-alpha/p85-alpha	1
34332211	10.1016/j.bmc.2021.116312	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
34332211	10.1016/j.bmc.2021.116312	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
34332211	10.1016/j.bmc.2021.116312	PI3-kinase p110-delta/p85-alpha	1
34332211	10.1016/j.bmc.2021.116312	Unchecked	1

Data from ChEMBL 36 via Core Engine